1-[2,6-Dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one
| Internal ID | 6b1694ec-9a06-46eb-a6f5-1b5ef1412c6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 1-[2,6-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one |
| SMILES (Canonical) | CC1=CC(C2CC1C2(C)CC(=O)C=C(C)C)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1=CC(C2CC1C2(C)CC(=O)C=C(C)C)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C21H32O7/c1-10(2)5-12(23)8-21(4)13-7-14(21)15(6-11(13)3)27-20-19(26)18(25)17(24)16(9-22)28-20/h5-6,13-20,22,24-26H,7-9H2,1-4H3 |
| InChI Key | MCGRKDOAKFPLLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O7 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 1-[2,6-Dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/97e5dd00-860a-11ee-9c25-f9799b821b76.jpg "2D Structure of 1-[2,6-Dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.50% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.52% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.28% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.08% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.70% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.06% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.08% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Phlogacanthus curviflorus |
| PubChem | 162945022 |
| LOTUS | LTS0142124 |
| wikiData | Q105161189 |